1TLI

THERMOLYSIN (2% ISOPROPANOL SOAKED CRYSTALS)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.5pH 7.5
Crystal Properties
Matthews coefficientSolvent content
2.4349.28

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 93.93α = 90
b = 93.93β = 90
c = 130.91γ = 120
Symmetry
Space GroupP 61 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293IMAGE PLATEMARRESEARCH1997-09-06M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH2R

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
12.0530950.1125.57.22077020.79
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.052.19930.3462.27.4

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONISOMORPHOUS REPLACEMENTTHROUGHOUT2.053019709950.16530.219
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor23.1
p_staggered_tor16.5
p_special_tor15
p_scangle_it6.902
p_scbond_it5.473
p_planar_tor4.7
p_mcangle_it3.126
p_mcbond_it2.835
p_multtor_nbd0.354
p_singtor_nbd0.182
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor23.1
p_staggered_tor16.5
p_special_tor15
p_scangle_it6.902
p_scbond_it5.473
p_planar_tor4.7
p_mcangle_it3.126
p_mcbond_it2.835
p_multtor_nbd0.354
p_singtor_nbd0.182
p_xyhbond_nbd0.151
p_chiral_restr0.137
p_planar_d0.041
p_angle_d0.036
p_bond_d0.015
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_xhyhbond_nbd
p_orthonormal_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2451
Nucleic Acid Atoms
Solvent Atoms149
Heterogen Atoms9

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction